N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoropyridine-3-carboxamide

C31H23BrF4N4O3 — CID 24993528

About N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoropyridine-3-carboxamide

N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoropyridine-3-carboxamide (PubChem CID 24993528) has the molecular formula C31H23BrF4N4O3 and a molecular weight of 655.45 g/mol. Its IUPAC name is N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoropyridine-3-carboxamide
• PubChem CID: 24993528
• Molecular Formula: C31H23BrF4N4O3
• Molecular Weight: 655.45 g/mol
• Exact Mass: 654.09
• IUPAC Name: N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoropyridine-3-carboxamide
• SMILES: Cc1cc(C2(C(F)(F)F)CC(c3ccc(Br)cc3)=NO2)cc(C)c1NC(=O)c1cccc(NC(=O)c2cccnc2F)c1
• InChI: InChI=1S/C31H23BrF4N4O3/c1-17-13-21(30(31(34,35)36)16-25(40-43-30)19-8-10-22(32)11-9-19)14-18(2)26(17)39-28(41)20-5-3-6-23(15-20)38-29(42)24-7-4-12-37-27(24)33/h3-15H,16H2,1-2H3,(H,38,42)(H,39,41)
• InChIKey: FFIQONSXKJSXBW-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 92.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.45
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoropyridine-3-carboxamide?

The IUPAC name of N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoropyridine-3-carboxamide (CID 24993528) is N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoropyridine-3-carboxamide.

What is the SMILES notation for N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoropyridine-3-carboxamide?

The canonical SMILES for N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoropyridine-3-carboxamide is Cc1cc(C2(C(F)(F)F)CC(c3ccc(Br)cc3)=NO2)cc(C)c1NC(=O)c1cccc(NC(=O)c2cccnc2F)c1.

What is the InChIKey of N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoropyridine-3-carboxamide?

The InChIKey is FFIQONSXKJSXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrF4N4O3/c1-17-13-21(30(31(34,35)36)16-25(40-43-30)19-8-10-22(32)11-9-19)14-18(2)26(17)39-28(41)20-5-3-6-23(15-20)38-29(42)24-7-4-12-37-27(24)33/h3-15H,16H2,1-2H3,(H,38,42)(H,39,41).

What are the key properties of N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoropyridine-3-carboxamide?

N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoropyridine-3-carboxamide has a molecular weight of 655.45 g/mol, XLogP of 7.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoropyridine-3-carboxamide is sourced from PubChem (CID 24993528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).